2-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-5-fluoro-1H-1,3-benzodiazole

• ChemBase ID: 539084
• Molecular Formular: C21H25FN4O
• Molecular Mass: 368.4478032
• Monoisotopic Mass: 368.20123966
• SMILES: c1(C(=O)N2CCC(c3nc4c([nH]3)ccc(c4)F)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C21H25FN4O/c1-21(2,3)26-11-8-15(13-26)20(27)25-9-6-14(7-10-25)19-23-17-5-4-16(22)12-18(17)24-19/h4-5,8,11-14H,6-7,9-10H2,1-3H3,(H,23,24)
• InChIKey: CMSPIVBKEBXDTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-tert-butyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-5-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(1-tert-butylpyrrole-3-carbonyl)piperidin-4-yl]-5-fluoro-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-4-piperidinyl}-5-fluoro-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.831938
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.239044
• LogD (pH = 7.4): 3.4469721
• Log P: 3.450485
• Molar Refractivity: 103.7547 cm^3
• Polarizability: 40.192867 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.65
• LOG S: -4.15
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3